Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name | Bond type | Bond Length (Å) | ||
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Experimental | Calculated | Difference | |||
N2O3 | Dinitrogen trioxide | rNN | 1.864 | 1.632 | -0.232 |
CaO | Calcium monoxide | rOCa | 1.822 | 1.955 | 0.132 |
CaO | Calcium monoxide | rOCa | 1.822 | 1.955 | 0.132 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.093 | -0.119 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.093 | -0.119 |
CaCl | calcium monochloride | rClCa | 2.437 | 2.527 | 0.090 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.167 | 0.088 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.089 | 0.086 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.089 | 0.086 |
C3H5 | Allyl radical | rCC | 1.428 | 1.377 | -0.051 |